Computational Modelling Group


Theory, methods and computational algorithms for simulating matter at lenghtscales (and relevant timescales) from atomic to nano to meso at levels of detail ranging from full ab initio quantum mechanics, to classical atomistic, to coarse-grained to continuum models.

Problems we study using these techniques include molecules (e.g. drugs, catalysts, fuels), crystalline and amorphous materials (e.g. semiconductors, alloys), nanostructures (e.g. carbon nanotubes, nanocrystals), biomolecules and biomolecular assemblies (DNA, protein-drug complexes, cell components).

For queries about this topic, contact Chris-Kriton Skylaris.

View the calendar of events relating to this topic.


Ab initio simulations of chemical reactions on platinum nanoparticles

Chris-Kriton Skylaris (Investigator), Álvaro Ruiz-Serrano, Peter Cherry

•Use first principles calculations to study the relationship between shape and size of nanoparticle and the oxygen adsorption energy.

• Investigate the effect of high oxygen coverage on the catalytic activity of the nanoparticles.

Centre for Doctoral Training in Next Generation Computational Modelling

Hans Fangohr, Ian Hawke, Peter Horak (Investigators), Susanne Ufermann Fangohr, Ryan Pepper, Hossam Ragheb, Emanuele Zappia, Ashley Setter, David Lusher, Alvaro Perez-Diaz, Kieran Selvon, Thorsten Wittemeier, Mihails Milehins, Stephen Gow, Ioannis Begleris, Jonathon Waters, James Harrison, Joshua Greenhalgh, Rory Brown, Robert Entwistle, Paul Chambers, Jan Kamenik, Craig Rafter

The £10million Centre for Doctoral Training was launched in November 2013 and is jointly funded by EPSRC, the University of Southampton, and its partners.

The NGCM brings together world-class simulation modelling research activities from across the University of Southampton and hosts a 4-year doctoral training programme that is the first of its kind in the UK.

Computational chemistry study on the interaction mechanism of imidazolium based ionic liquid lubricants with metal surface

Ugur Mart (Investigator)

We propose a fundamental research to investigate the interaction mechanism of ionic liquids (ILs) with metal surfaces, molecular structure and organization on the surface along with chemical reactions using computational chemistry methods at molecular level.

Designer 3D Magnetic Mesostructures

Hans Fangohr (Investigator), Matteo Franchin, Andreas Knittel

A new electrodeposition self-assembly method allows for the growth of well defined mesostructures. This project's aim is to use this method in order to fabricate supraconducting and ferromagnetic mesostructures. Numerical methods based on well-established models are used in order to characterise the grown structures.

Development of wide-ranging functionality in ONETEP

Chris-Kriton Skylaris (Investigator), Jacek Dziedzic

ONETEP is at the cutting edge of developments in first principles calculations. However, while the fundamental difficulties of performing accurate first-principles calculations with linear-scaling cost have been solved, only a small core of functionality is currently available in ONETEP which prevents its wide application. In this collaborative project between three Universities, the original developers of ONETEP will lead an ambitious workplan whereby the functionality of the code will be rapidly and significantly enriched.

Dipole moment and theoretical spectroscopy: a computational approach

Chris-Kriton Skylaris (Investigator), Valerio Vitale

The present project represents a first step towards the implementation of a new technique to calculate the whole vibrational spectra of molecules in a formally exact way, which fully takes into account anharmonicity and conformational transitions, at a finite temperature, both in gas phase and in solution in a single ab initio molecular dynamics simulation.

Directing magnetic skyrmion traffic flow with nanoscale patterning.

Hans Fangohr, Ondrej Hovorka (Investigators), Mark Vousden

Skyrmions in magnetic nanostructures may lead to new data storage technologies. Appropriate simulation methodologies are developed and applied.

Dynamag: computational magnonics

Hans Fangohr, Atul Bhaskar (Investigators), Matteo Franchin, Andreas Knittel

Analytical treatment of long range magneto-dipole interactions is a bottle-neck of magnonics and more generally of the theory of spin waves in non-uniform media. This project develops a theoretical framework for analysis of magnonic phenomena in magnetic nano-structures, including isolated nano-elements, arrays of those, and extended magnonic crystals. The DYNAMAG project is funded by the EU FP7 and the DST of India.

Dynamics of interacting magnetic nanostructures

Hans Fangohr (Investigator), Maximilian Albert

Individual ferromagnetic objects of dimensions of order of 100nm provide a wealth of complex phenomena, both in static and dynamic behaviour. This project focuses on the dynamics of interacting ferromagnetic nano structures.

First Principles Simulation of Glycine Adsorption to Amorphous Silica

Chris-Kriton Skylaris (Investigator), Benjamin Lowe

Understanding the molecular interactions between silica and biomolecules is an important in the fields of Bionanotechnology, Biomimetic Material Science and Prebiotic Chemistry. DFT calculations were performed based on a literature study to better understand the interaction between silica and glycine.

Fluid Structure Interactions of Yacht Sails

Stephen Turnock (Investigator), Daniele Trimarchi

The research is the main subject of the PhD topic. It regards the application of fluid structure interaction techniques to the domain of yacht sails simulation

Imaging ultrasonic Lamb wave patterns

Visualizing ultrasonic Lam wave patterns using deflectometry and comparison with multiphysics FE results.

Investigation into the Interfacial Physics of Field Effect Biosensors

Nicolas Green, Chris-Kriton Skylaris (Investigators), Benjamin Lowe

This interdisciplinary research aims to improve understanding of Field Effect Transistor Biosensors (Bio-FETs) and to work towards a multiscale model which can be used to better understand and predict device response.

Investigation of gas adsorption of metal-organic frameworks using quantum mechanics and Monte Carlo simulation

Jia Huo (Investigator)

Metal organic frameworks (MOFs) has received much attention in the field of gas storage/separation, catalysis, etc, due to their highly ordered porosity, high surface area, multi functionality, chemically talorability and high loading of meta sites. Experimental method has contributed to these areas, but there are still plenty of problems not solved solely from experiment, including investigation of mechanism of adsorption and screening MOFs for target-specific applications.  In this project, we plan to use quantum mechanics and Monte Carlo simulation to investigate the various guest adsorption properties on MOFs to screen the substrates catalysed by active sites within MOFs and the influence of transition metal sites of MOFs on gas adsorption for design of MOFs with high gas storage capacity.

Large-Scale Quantum Chemistry Simulations of Organic Photovoltaics

Chris-Kriton Skylaris (Investigator), Gabriele Boschetto

The aim of this project is to use first principles quantum mechanical calculations to provide a detailed atomic-level understanding of OPV materials and models of bulk heterojunctions on a far larger scale than possible before by using the ONETEP program for linear-scaling first principles quantum mechanical calculations.

Laser-Induced Forward Transfer Nano-Printing Process - Multiscale Modelling, Experimental Validation and Optimization

Kai Luo, Rob Eason (Investigators)

LIFT is a direct-write microfabrication and micro/nano printing technique that has received much attention in the research communities and industries in recent years. It offers significant advantages over other competing printing methodologies and has potential applications in many high-tech high-value industries. The method is modelled, studied and optimised using computational techniques in this work.

Life assessment methods for industrial steam turbine blade to disc interfaces

Katherine Soady (Investigator)

This is an EngD project sponsored by E.ON New Build and Technology Ltd. which aims to develop the methods currently implemented in life assessment of industrial steam turbine blade to disc interfaces to take account of the surface treatment process (shot peening) which is applied to component before service and after repair.

Magnetic dynamics under the Landau-Lifshitz-Baryakhtar equation

Hans Fangohr (Investigator), Weiwei Wang

Magnetic dynamics using the Landau-Lifshitz-Baryakhtar (LLBar) equation that the nonlocal damping is included as well as the scalar Gilbert damping.

Magnon-Driven Domain-Wall Dynamics in the presence of Dzyaloshinskii-Moriya Interaction

Hans Fangohr (Investigator), Weiwei Wang

The domain wall motion induced by spin waves (magnons) in the presence of Dzyaloshinskii-Moriya Interaction is studied in this project.

Micromagnetic simulation of Magnetoelectric Multiferroics

Hans Fangohr (Investigator), Rebecca Carey

The focus of this project is towards the understanding of the magnetic and electric couplings in multiferroic materials, in order to create a magnetoelectric micromagnetic model.

Microstructural modeling of skin mechanics

Georges Limbert (Investigator), Emanuele Zappia

Microstructural modeling of skin mechanics to gain a mechanistic insight into the biomechanics of the skin.

Multi-Scale Modelling of Composite Riser Systems

Adam Sobey (Investigator), Hossam Ragheb

There is an ever increasing interest in exploiting ocean resources at greater depths. At these depths composite materials have a larger separation, in terms of benefits, from traditional steel structures as they offer lower maintenance costs, low weight and high durability. However, there are limited current examples of using composites for these applications meaning that empirical knowledge and specific computational tools are limited. As an example of this lack of knowledge current design guidance gives fatigue safety factors in a range of 15-50. Development of more accurate computational tools will allow an increase in safety and/or reduction of the structure.

A key aspect to increasing the usage of flexible composite risers is the ability to assess the reliability of such structures. Importance Sampling Simulation is becoming the preferred method to assess structures which ideally requires a fast and accurate structural modelling method. Whilst Finite Element Methods can provide an accurate solution to these problems they are slow to run. It is therefore proposed to investigate the use of multiscale modelling to investigate the reliability of such structures. This will involve the development of: a full-scale model to be run in conjunction with fluid mechanics simulations, a higher resolution model to investigate the fatigue hotspot near the seabed and a more local model to simulate the fatigue growth.

Nmag - computational micromagnetics

Hans Fangohr, Thomas Fischbacher (Investigators), Matteo Franchin, Andreas Knittel, Maximilian Albert, Dmitri Chernyshenko, Massoud Najafi, Richard Boardman

Nmag is a micromagnetic simulation package based on the general purpose multi-physics library nsim. It is developed by the group of Hans Fangohr and Thomas Fischbacher in the School of Engineering Sciences at the University of Southampton and released under the GNU GPL.


Hans Fangohr (Investigator), Marijan Beg

OpenDreamKit is a [Horizon 2020]( European Research Infrastructure project (#676541) that will run for four years, starting from September 2015. It will provide substantial funding to the open source computational mathematics ecosystem, and in particular popular tools such as LinBox, MPIR, SageMath, GAP, Pari/GP, LMFDB, Singular, MathHub, and the IPython/Jupyter interactive computing environment.

Skyrmionic states in confined helimagnetic nanostructures

Hans Fangohr (Investigator), Marijan Beg

An ever increasing need for data storage creates great challenges for the development of high-capacity storage devices that are cheap, fast, reliable, and robust. Because of the fundamental constraints of today's technologies, further progress requires radically different approaches. Magnetic skyrmions are very promising candidates for the development of future low-power, high-capacity, non-volatile data storage devices.

Stability of chiral structures in magnetic nanodisks

Hans Fangohr, Weiwei Wang (Investigators), David Cortes

This project is aimed to study the stability of skyrmionic and helical equilibrium states in magnetic nanodisks, using computational simulations.

The ONETEP project

Chris-Kriton Skylaris (Investigator), Stephen Fox, Chris Pittock, Álvaro Ruiz-Serrano, Jacek Dziedzic

Program for large-scale quantum mechanical simulations of matter from first principles quantum mechanics. Based on theory and algorithms we have developed for linear-scaling density functional theory calculations on parallel computers.

Vibrational spectroscopy from ab initio molecular dynamics

Hans Fangohr, Chris-Kriton Skylaris (Investigators), Valerio Vitale

In this project I used the Fourier transform of the time correlation function (FTTCF) formalism, that allows to compute the vibrational spectra of molecules both in gas and condensed phase, at finite temperature, in a single ab initio molecular dynamics simulation.

Vortex Dynamics in High-Tc superconductors

Hans Fangohr (Investigator)

The dynamics of vortices in high temperature superconductors exhibits the complex and rich physics we expect from many body systems with competing interactions. Molecular Dynamics, Langevin Dynamics and Monte Carlo Computer simulations are carried out to understand this system in more detail.

µ-VIS Computed Tomography Centre

Ian Sinclair, Richard Boardman, Dmitry Grinev, Philipp Thurner, Simon Cox, Jeremy Frey, Mark Spearing, Kenji Takeda (Investigators)

A dedicated centre for computed tomography (CT) at Southampton, providing complete support for 3D imaging science, serving Engineering, Biomedical, Environmental and Archaeological Sciences. The centre encompasses five complementary scanning systems supporting resolutions down to 200nm and imaging volumes in excess of one metre: from a matchstick to a tree trunk, from an ant's wing to a gas turbine blade.


Simon Cox
Professor, Engineering Sciences (FEE)
Rob Eason
Professor, Optoelectronics Research Centre
Hans Fangohr
Professor, Engineering Sciences (FEE)
Jeremy Frey
Professor, Chemistry (FNES)
Kai Luo
Professor, Engineering Sciences (FEE)
Ian Sinclair
Professor, Engineering Sciences (FEE)
Mark Spearing
Professor, Engineering Sciences (FEE)
Stephen Turnock
Professor, Engineering Sciences (FEE)
Graeme Day
Reader, Chemistry (FNES)
Nicolas Green
Reader, Electronics and Computer Science (FPAS)
Peter Horak
Reader, Optoelectronics Research Centre
Tiina Roose
Reader, Engineering Sciences (FEE)
Atul Bhaskar
Senior Lecturer, Engineering Sciences (FEE)
Ian Hawke
Lecturer, Mathematics (FSHS)
Ondrej Hovorka
Lecturer, Engineering Sciences (FEE)
Denis Kramer
Lecturer, Engineering Sciences (FEE)
Georges Limbert
Lecturer, Engineering Sciences (FEE)
Marcus Newton
Lecturer, Physics & Astronomy (FPAS)
Chris-Kriton Skylaris
Lecturer, Chemistry (FNES)
Philipp Thurner
Lecturer, Engineering Sciences (FEE)
Richard Boardman
Senior Research Fellow, Engineering Sciences (FEE)
Philip Williamson
Senior Research Fellow, Biological Sciences (FNES)
Marijan Beg
Research Fellow, Engineering Sciences (FEE)
Jacek Dziedzic
Research Fellow, Chemistry (FNES)
Dmitry Grinev
Research Fellow, Engineering Sciences (FEE)
Jia Huo
Research Fellow, Chemistry (FNES)
Ugur Mart
Research Fellow, Engineering Sciences (FEE)
Maximilian Albert
Postgraduate Research Student, Engineering Sciences (FEE)
Ioannis Begleris
Postgraduate Research Student, Engineering Sciences (FEE)
Gabriele Boschetto
Postgraduate Research Student, Engineering Sciences (FEE)
Rory Brown
Postgraduate Research Student, Civil Engineering & the Environment (FEE)
Rebecca Carey
Postgraduate Research Student, Engineering Sciences (FEE)
Paul Chambers
Postgraduate Research Student, Engineering Sciences (FEE)
Dmitri Chernyshenko
Postgraduate Research Student, Engineering Sciences (FEE)
Peter Cherry
Postgraduate Research Student, Chemistry (FNES)
David Cortes
Postgraduate Research Student, Engineering Sciences (FEE)
Enrique Cuan-Urquizo
Postgraduate Research Student, Engineering Sciences (FEE)
Robert Entwistle
Postgraduate Research Student, Engineering Sciences (FEE)
Stephen Fox
Postgraduate Research Student, Chemistry (FNES)
Stephen Gow
Postgraduate Research Student, Engineering Sciences (FEE)
Joshua Greenhalgh
Postgraduate Research Student, Engineering Sciences (FEE)
James Harrison
Postgraduate Research Student, Engineering Sciences (FEE)
Jan Kamenik
Postgraduate Research Student, Engineering Sciences (FEE)
Benjamin Lowe
Postgraduate Research Student, Electronics and Computer Science (FPAS)
David Lusher
Postgraduate Research Student, Engineering Sciences (FEE)
Alvaro Perez-Diaz
Postgraduate Research Student, Engineering Sciences (FEE)
Maximillian Phipps
Postgraduate Research Student, Chemistry (FNES)
Chris Pittock
Postgraduate Research Student, Chemistry (FNES)
Craig Rafter
Postgraduate Research Student, Engineering Sciences (FEE)
Hossam Ragheb
Postgraduate Research Student, Engineering Sciences (FEE)
Álvaro Ruiz-Serrano
Postgraduate Research Student, Chemistry (FNES)
Kieran Selvon
Postgraduate Research Student, Engineering Sciences (FEE)
Ashley Setter
Postgraduate Research Student, Engineering Sciences (FEE)
Katherine Soady
Postgraduate Research Student, Engineering Sciences (FEE)
Adam Sobey
Postgraduate Research Student, Engineering Sciences (FEE)
Alex Stuikys
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Daniele Trimarchi
Postgraduate Research Student, Engineering Sciences (FEE)
Valerio Vitale
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Mark Vousden
Postgraduate Research Student, Engineering Sciences (FEE)
Jonathon Waters
Postgraduate Research Student, Engineering Sciences (FEE)
Thorsten Wittemeier
Postgraduate Research Student, Engineering Sciences (FEE)
Pete Wright
Postgraduate Research Student, Engineering Sciences (FEE)
Emanuele Zappia
Postgraduate Research Student, Engineering Sciences (FEE)
Petrina Butler
Administrative Staff, Research and Innovation Services
Susanne Ufermann Fangohr
Administrative Staff, Civil Engineering & the Environment (FEE)
Thomas Fischbacher
Alumnus, Engineering Sciences (FEE)
Matteo Franchin
Alumnus, Engineering Sciences (FEE)
Andreas Knittel
Alumnus, Industry
Mihails Milehins
Alumnus, University of Southampton
Massoud Najafi
Alumnus, Arbeitsbereich Technische Informatik Systeme, University of Hamburg, Germany
Kenji Takeda
Alumnus, Engineering Sciences (FEE)
Weiwei Wang
Alumnus, Ningbo University
Zheng Jiang
None, None